3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one

C13H11F2NO3S — CID 132520369

IUPAC3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(F)(F)S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C13H11F2NO3S/c1-16-9-5-8-11(12(16)17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyIQRNQXPWIJJTBW-UHFFFAOYSA-N
MW299.30 g/mol
LogP1.91
Rot. Bonds3

About 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one

3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one (PubChem CID 132520369) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one
PubChem CID132520369
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC Name3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(F)(F)S(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C13H11F2NO3S/c1-16-9-5-8-11(12(16)17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9H,1H3
InChIKeyIQRNQXPWIJJTBW-UHFFFAOYSA-N
XLogP1.91
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one (CID 132520369) is 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one is Cn1cccc(C(F)(F)S(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one?
The InChIKey is IQRNQXPWIJJTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-16-9-5-8-11(12(16)17)13(14,15)20(18,19)10-6-3-2-4-7-10/h2-9H,1H3.
What are the key properties of 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one?
3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one has a molecular weight of 299.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(difluoro)methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 132520369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).